data_SK8
#

_chem_comp.id                                   SK8
_chem_comp.name                                 "6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H12 F N3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        SKF-86002
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-07-30
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       297.350
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SK8
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       4LL5
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
SK8  C1   C1   C  0  1  Y  N  N  72.844  -121.960   2.753  -2.099  -0.074   0.736  C1   SK8   1  
SK8  C2   C2   C  0  1  Y  N  N  73.289  -123.294   2.766  -3.475  -0.179   0.759  C2   SK8   2  
SK8  C3   C3   C  0  1  Y  N  N  73.399  -123.978   1.557  -4.101  -1.242   0.128  C3   SK8   3  
SK8  C4   C4   C  0  1  Y  N  N  73.074  -123.364   0.355  -3.350  -2.204  -0.529  C4   SK8   4  
SK8  C5   C5   C  0  1  Y  N  N  72.630  -122.037   0.381  -1.974  -2.107  -0.558  C5   SK8   5  
SK8  C6   C6   C  0  1  Y  N  N  72.496  -121.280   1.566  -1.339  -1.036   0.072  C6   SK8   6  
SK8  C7   C7   C  0  1  Y  N  N  72.008  -119.849   1.531   0.138  -0.928   0.044  C7   SK8   7  
SK8  C8   C8   C  0  1  Y  N  N  71.487  -118.977   2.539   0.866   0.239  -0.027  C8   SK8   8  
SK8  N9   N9   N  0  1  Y  N  N  71.176  -117.746   1.892   2.218  -0.131  -0.028  N9   SK8   9  
SK8  C10  C10  C  0  1  Y  N  N  71.508  -117.943   0.544   2.242  -1.479   0.040  C10  SK8  10  
SK8  N11  N11  N  0  1  Y  N  N  71.995  -119.162   0.296   1.008  -1.949   0.088  N11  SK8  11  
SK8  S12  S12  S  0  1  N  N  N  71.215  -116.574  -0.473   3.916  -2.055   0.043  S12  SK8  12  
SK8  C13  C13  C  0  1  N  N  N  70.544  -115.581   0.858   4.687  -0.412  -0.052  C13  SK8  13  
SK8  C14  C14  C  0  1  N  N  N  70.636  -116.385   2.173   3.505   0.557  -0.083  C14  SK8  14  
SK8  C15  C15  C  0  1  Y  N  N  71.278  -119.173   4.002   0.328   1.610  -0.089  C15  SK8  15  
SK8  C16  C16  C  0  1  Y  N  N  70.550  -120.289   4.457  -0.740   1.928  -0.940  C16  SK8  16  
SK8  C17  C17  C  0  1  Y  N  N  70.344  -120.474   5.839  -1.210   3.223  -0.966  C17  SK8  17  
SK8  N18  N18  N  0  1  Y  N  N  70.802  -119.616   6.791  -0.670   4.156  -0.204  N18  SK8  18  
SK8  C19  C19  C  0  1  Y  N  N  71.491  -118.541   6.338   0.336   3.901   0.612  C19  SK8  19  
SK8  C20  C20  C  0  1  Y  N  N  71.746  -118.284   4.978   0.866   2.632   0.707  C20  SK8  20  
SK8  F21  F21  F  0  1  N  N  N  73.829  -125.257   1.553  -5.448  -1.342   0.154  F21  SK8  21  
SK8  H1   H1   H  0  1  N  N  N  72.765  -121.433   3.692  -1.612   0.755   1.228  H1   SK8  22  
SK8  H2   H2   H  0  1  N  N  N  73.541  -123.780   3.697  -4.064   0.567   1.270  H2   SK8  23  
SK8  H3   H3   H  0  1  N  N  N  73.162  -123.898  -0.579  -3.843  -3.033  -1.015  H3   SK8  24  
SK8  H4   H4   H  0  1  N  N  N  72.376  -121.566  -0.557  -1.390  -2.857  -1.070  H4   SK8  25  
SK8  H5   H5   H  0  1  N  N  N  71.122  -114.650   0.953   5.306  -0.229   0.826  H5   SK8  26  
SK8  H6   H6   H  0  1  N  N  N  71.304  -115.864   2.874   3.553   1.143  -1.001  H6   SK8  27  
SK8  H7   H7   H  0  1  N  N  N  70.151  -121.001   3.750  -1.186   1.170  -1.567  H7   SK8  28  
SK8  H8   H8   H  0  1  N  N  N  69.792  -121.345   6.160  -2.032   3.478  -1.618  H8   SK8  29  
SK8  H9   H9   H  0  1  N  N  N  71.868  -117.838   7.066   0.747   4.696   1.217  H9   SK8  30  
SK8  H10  H10  H  0  1  N  N  N  72.301  -117.404   4.688   1.686   2.429   1.380  H10  SK8  31  
SK8  H11  H11  H  0  1  N  N  N  69.492  -115.339   0.645   5.279  -0.320  -0.963  H11  SK8  32  
SK8  H12  H12  H  0  1  N  N  N  69.634  -116.474   2.618   3.580   1.233   0.768  H12  SK8  33  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
SK8  S12  C10  SING  N  N   1  
SK8  S12  C13  SING  N  N   2  
SK8  N11  C10  DOUB  Y  N   3  
SK8  N11  C7   SING  Y  N   4  
SK8  C4   C5   DOUB  Y  N   5  
SK8  C4   C3   SING  Y  N   6  
SK8  C5   C6   SING  Y  N   7  
SK8  C10  N9   SING  Y  N   8  
SK8  C13  C14  SING  N  N   9  
SK8  C7   C6   SING  N  N  10  
SK8  C7   C8   DOUB  Y  N  11  
SK8  F21  C3   SING  N  N  12  
SK8  C3   C2   DOUB  Y  N  13  
SK8  C6   C1   DOUB  Y  N  14  
SK8  N9   C14  SING  N  N  15  
SK8  N9   C8   SING  Y  N  16  
SK8  C8   C15  SING  N  N  17  
SK8  C1   C2   SING  Y  N  18  
SK8  C15  C16  DOUB  Y  N  19  
SK8  C15  C20  SING  Y  N  20  
SK8  C16  C17  SING  Y  N  21  
SK8  C20  C19  DOUB  Y  N  22  
SK8  C17  N18  DOUB  Y  N  23  
SK8  C19  N18  SING  Y  N  24  
SK8  C1   H1   SING  N  N  25  
SK8  C2   H2   SING  N  N  26  
SK8  C4   H3   SING  N  N  27  
SK8  C5   H4   SING  N  N  28  
SK8  C13  H5   SING  N  N  29  
SK8  C14  H6   SING  N  N  30  
SK8  C16  H7   SING  N  N  31  
SK8  C17  H8   SING  N  N  32  
SK8  C19  H9   SING  N  N  33  
SK8  C20  H10  SING  N  N  34  
SK8  C13  H11  SING  N  N  35  
SK8  C14  H12  SING  N  N  36  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
SK8  SMILES            ACDLabs               12.01  "Fc4ccc(c1nc3SCCn3c1c2ccncc2)cc4"  
SK8  InChI             InChI                 1.03   "InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2"  
SK8  InChIKey          InChI                 1.03   YOELZIQOLWZLQC-UHFFFAOYSA-N  
SK8  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4"  
SK8  SMILES            CACTVS                3.385  "Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4"  
SK8  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1cc(ccc1c2c(n3c(n2)SCC3)c4ccncc4)F"  
SK8  SMILES            "OpenEye OEToolkits"  1.7.6  "c1cc(ccc1c2c(n3c(n2)SCC3)c4ccncc4)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
SK8  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole"  
SK8  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b][1,3]thiazole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SK8  "Create component"  2013-07-30  PDBJ  
SK8  "Initial release"   2014-02-12  RCSB  
SK8  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SK8
_pdbx_chem_comp_synonyms.name        SKF-86002
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
